Crystal structure of BACE1 in complex with N-{3-[(9S)-7-amino-2,2- difluoro-9-(prop-1-yn-1-yl)-6-oxa-8-AZASPIRO[3.5]NON-7-en-9-yl]-4- fluorophenyl}-5-cyanopyridine-2-carboxamide

Structure

x-ray diffraction · 1 distinct chain.

Ligands and binding sites

• GX6 · N-[3-[(9S)-7-azanyl-2,2-bis(fluoranyl)-9-prop-1-ynyl-6-oxa-8-azaspiro[3.5]non-7-en-9-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide · ligand · chains A
• IOD · Iodide ion · ion · 2 copies · chains A
• GOL · Glycerol · additive · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Compared structures

• 7D5A · Crystal Structure of BACE1 in complex with N-{3-[(9S)-7-amino-2,2-difluoro-9-(prop-1-yn-1… · the same entry in another collection · chain A against A, TM-score 1.00
• P56817 · AlphaFold monomer V2.0 prediction for beta-secretase 1 (P56817) · a predicted model of the same protein · chain A against A, TM-score 0.99

Analyse

• Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
• Every structure of UniProt P56817
• Elsewhere: RCSB PDB 7D5A · PDBe 7D5A · UniProt P56817